N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide

C11H11Cl2N3O4 — CID 107189491

IUPACN-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
SMILESCC(CC(N)=O)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C11H11Cl2N3O4/c1-5(2-9(14)17)15-11(18)7-3-6(16(19)20)4-8(12)10(7)13/h3-5H,2H2,1H3,(H2,14,17)(H,15,18)
InChIKeyXYGIPPGXUVQQLG-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.90
Rot. Bonds5

About N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide

N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide (PubChem CID 107189491) has the molecular formula C11H11Cl2N3O4 and a molecular weight of 320.13 g/mol. Its IUPAC name is N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
PubChem CID107189491
Molecular FormulaC11H11Cl2N3O4
Molecular Weight320.13 g/mol
Exact Mass319.01
IUPAC NameN-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
SMILESCC(CC(N)=O)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C11H11Cl2N3O4/c1-5(2-9(14)17)15-11(18)7-3-6(16(19)20)4-8(12)10(7)13/h3-5H,2H2,1H3,(H2,14,17)(H,15,18)
InChIKeyXYGIPPGXUVQQLG-UHFFFAOYSA-N
XLogP1.90
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
2,3-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzamide
CID 107189107
3-(2,6-dichloro-4-nitroanilino)butanamide
CID 104917716
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
CID 107564256
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
CID 107200617
N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide
CID 107187707
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
3-(2-chloro-4-nitroanilino)butanamide
CID 115647560
2,3-dichloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107189674

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide?
The IUPAC name of N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide (CID 107189491) is N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide?
The canonical SMILES for N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide is CC(CC(N)=O)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide?
The InChIKey is XYGIPPGXUVQQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O4/c1-5(2-9(14)17)15-11(18)7-3-6(16(19)20)4-8(12)10(7)13/h3-5H,2H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide?
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide has a molecular weight of 320.13 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide is sourced from PubChem (CID 107189491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).